6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C32H37IN2O13 — CID 171561244

IUPAC6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC#CCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2COC(=O)I)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C32H37IN2O13/c1-2-3-9-43-11-12-44-10-8-34-29(38)24-14-21(5-7-26(24)47-28-16-23(37)15-27(48-28)30(39)40)18-46-32(42)35-25-6-4-20(17-36)13-22(25)19-45-31(33)41/h1,4-7,13-14,23,27-28,36-37H,3,8-12,15-19H2,(H,34,38)(H,35,42)(H,39,40)
InChIKeyCLFKJGYWFYABID-UHFFFAOYSA-N
MW784.55 g/mol
LogP3.11
Rot. Bonds18

About 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 171561244) has the molecular formula C32H37IN2O13 and a molecular weight of 784.55 g/mol. Its IUPAC name is 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID171561244
Molecular FormulaC32H37IN2O13
Molecular Weight784.55 g/mol
Exact Mass784.13
IUPAC Name6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC#CCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2COC(=O)I)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C32H37IN2O13/c1-2-3-9-43-11-12-44-10-8-34-29(38)24-14-21(5-7-26(24)47-28-16-23(37)15-27(48-28)30(39)40)18-46-32(42)35-25-6-4-20(17-36)13-22(25)19-45-31(33)41/h1,4-7,13-14,23,27-28,36-37H,3,8-12,15-19H2,(H,34,38)(H,35,42)(H,39,40)
InChIKeyCLFKJGYWFYABID-UHFFFAOYSA-N
XLogP3.11
TPSA208.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.55
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium
CID 178003212
6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003258
4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
CID 178003257
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
CID 153447575
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416
(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154318
6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145317469
6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
CID 171561437

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 171561244) is 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is C#CCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2COC(=O)I)ccc1OC1CC(O)CC(C(=O)O)O1.
What is the InChIKey of 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is CLFKJGYWFYABID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37IN2O13/c1-2-3-9-43-11-12-44-10-8-34-29(38)24-14-21(5-7-26(24)47-28-16-23(37)15-27(48-28)30(39)40)18-46-32(42)35-25-6-4-20(17-36)13-22(25)19-45-31(33)41/h1,4-7,13-14,23,27-28,36-37H,3,8-12,15-19H2,(H,34,38)(H,35,42)(H,39,40).
What are the key properties of 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 784.55 g/mol, XLogP of 3.11, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171561244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).